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Molecular structure, vibrational spectra, NBO analysis and molecular packing prediction of 3-nitroacetanilide by ab initio HF and density functional theory.
Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jan 24;118:503-9. doi: 10.1016/j.saa.2013.09.005. Epub 2013 Sep 13.
Spectrochim Acta A Mol Biomol Spectrosc. 2014.
PMID: 24080582
Quantum chemical calculations of geometries and vibrational wavenumbers of 3-nitroacetanilide (C8H8N2O3) in the ground state were carried out by using ab initio HF and density functional theory (DFT/B3LYP) methods with 6-31+G(*) basis set. ...
Quantum chemical calculations of geometries and vibrational wavenumbers of 3-nitroacetanilide (C8H8N2O3) in the ground state w …
The absorption and first-pass metabolism of [14C]-1,3-dinitrobenzene in the isolated vascularly perfused rat small intestine.
Adams PC, Rickert DE.
Adams PC, et al.
Biopharm Drug Dispos. 1996 Nov;17(8):675-98. doi: 10.1002/(SICI)1099-081X(199611)17:8<675::AID-BDD982>3.0.CO;2-U.
Biopharm Drug Dispos. 1996.
PMID: 8950047
A simplified version of the isolated vascularly perfused rat small intestine was developed to test this hypothesis with 1,3-dinitrobenzene (1,3-DNB) as a model xenobiotic. Both 3-nitroaniline (3-NA) and 3-nitroacetanilide (3-NAA) were formed and absorbed following i …
A simplified version of the isolated vascularly perfused rat small intestine was developed to test this hypothesis with 1,3-dinitrobenzene ( …
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